logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBLOCK-ZINC04626562

 MMsINC code: MMs00566671
Type: Neutral
Formula: C20H18N2O5
SMILES:   O1c2[nH]nc(c2C(CC1=O)c1cc(OC)c(O)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H18N2O5/c1-25-13-6-3-11(4-7-13)19-18-14(10-17(24)27-20(18)22-21-19)12-5-8-15(23)16(9-12)26-2/h3-9,14,23H,10H2,1-2H3,(H,21,22)/t14-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=123.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -4.73232  SlogP: 3.2405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229466  Sterimol/B1: 3.39509  Sterimol/B2: 3.75593  Sterimol/B3: 5.04821
  Sterimol/B4: 7.13899  Sterimol/L: 14.8471 
 
 Surface and Volume Properties
  Accessible surface: 551.895  Positive charged surface: 370.832  Negative charged surface: 181.063  Volume: 328.5
  Hydrophobic surface: 358.945  Hydrophilic surface: 192.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.